Structure of PDB 8g89 Chain B Binding Site BS01

Receptor Information
>8g89 Chain B (length=294) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIILDLLLLLLTIIYSYLEALVKVFFPRKRKSVAGEIVLITGAGHGIGRW
TAYEFAKQKSRLVLWDINKHGVEETAAECRKLGATVHTFVVDCGNREDIY
NSVKQVKKEVGDVTILVNNAGTVYPADLLSTKDEEITKTFEINILGHFWI
TKALLPSMIKRNHGHIVTVASVCGHGVIPYLIPYCSSKFAAVGFHRALTL
ELQTLGITGIKTSCLCPVFVNTGFTKNPSTRLWPILETDTVARSLIDGIL
TNKKMIFVPSYYNIYLILDKFLPERALAAINHLQNIQFEAVIGH
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain8g89 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8g89 Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13.
Resolution2.222 Å
Binding residue
(original residue number in PDB)		G43 H46 G47 I48 D67 I68 V92 D93 C94 N120 A121 G122 I143 S172 Y185 K189 P218 V219 F220 V221 T223 F225
Binding residue
(residue number reindexed from 1)		G42 H45 G46 I47 D66 I67 V91 D92 C93 N119 A120 G121 I142 S171 Y184 K188 P217 V218 F219 V220 T222 F224
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:8g89, PDBe:8g89, PDBj:8g89
PDBsum8g89
PubMed37620305
UniProtA0A8I3RYU0

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